About 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (PubChem CID 67208935) has the molecular formula C24H20F2N4O3
and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.
Molecular Properties
| Compound Name | 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one |
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| PubChem CID | 67208935 |
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| Molecular Formula | C24H20F2N4O3 |
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| Molecular Weight | 450.45 g/mol |
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| Exact Mass | 450.15 |
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| IUPAC Name | 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one |
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| SMILES | COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1 |
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| InChI | InChI=1S/C24H20F2N4O3/c1-24(33-14-32-3,16-5-4-6-17(25)9-16)8-7-20(31)19-12-28-23-21(19)22(26)18(11-27-23)15-10-29-30(2)13-15/h4-6,9-13H,14H2,1-3H3,(H,27,28) |
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| InChIKey | LCEPYNSPQFEZBU-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 82.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.45 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The IUPAC name of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (CID 67208935) is 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.
What is the SMILES notation for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The canonical SMILES for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is COCOC(C)(C#CC(=O)c1c[nH]c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.
What is the InChIKey of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The InChIKey is LCEPYNSPQFEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-24(33-14-32-3,16-5-4-6-17(25)9-16)8-7-20(31)19-12-28-23-21(19)22(26)18(11-27-23)15-10-29-30(2)13-15/h4-6,9-13H,14H2,1-3H3,(H,27,28).
What are the key properties of 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one has a molecular weight of 450.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is sourced from PubChem (CID 67208935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).